REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKRVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYE RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SHYVRKGITE WIHNWKKRGW KKADKKPVKN DATA SEQUENCE VDLWKRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 L N 3.721 124.957 121.223 0.022 0.000 2.485 2 L HA 0.196 4.536 4.340 0.000 0.000 0.275 2 L C 0.468 177.340 176.870 0.002 0.000 1.207 2 L CA 0.186 55.030 54.840 0.006 0.000 0.855 2 L CB 0.590 42.638 42.059 -0.020 0.000 1.114 2 L HN 0.639 nan 8.230 nan 0.000 0.485 3 K N 4.150 124.540 120.400 -0.015 0.000 2.416 3 K HA 0.097 4.417 4.320 0.000 0.000 0.283 3 K C -0.228 176.352 176.600 -0.032 0.000 1.037 3 K CA -0.225 56.061 56.287 -0.002 0.000 0.995 3 K CB 0.497 32.926 32.500 -0.118 0.000 0.938 3 K HN 0.469 nan 8.250 nan 0.000 0.475 4 R N 3.616 124.157 120.500 0.067 0.000 2.338 4 R HA 0.356 4.696 4.340 0.000 0.000 0.317 4 R C -1.452 174.893 176.300 0.076 0.000 0.968 4 R CA -0.680 55.431 56.100 0.020 0.000 0.849 4 R CB 1.283 31.594 30.300 0.018 0.000 1.128 4 R HN 0.404 nan 8.270 nan 0.000 0.448 5 V N 3.541 123.429 119.914 -0.042 0.000 2.735 5 V HA 0.332 4.452 4.120 0.000 0.000 0.310 5 V C -0.643 175.389 176.094 -0.102 0.000 1.061 5 V CA -0.865 61.416 62.300 -0.030 0.000 0.913 5 V CB 2.094 33.841 31.823 -0.127 0.000 1.005 5 V HN 0.821 nan 8.190 nan 0.000 0.428 6 E N 3.693 123.861 120.200 -0.053 0.000 2.156 6 E HA 0.627 4.977 4.350 0.000 0.000 0.279 6 E C -1.194 175.283 176.600 -0.205 0.000 0.965 6 E CA -0.342 55.960 56.400 -0.164 0.000 0.789 6 E CB 2.079 31.778 29.700 -0.000 0.000 1.098 6 E HN 0.497 nan 8.360 nan 0.000 0.397 7 I N 3.617 123.918 120.570 -0.449 0.000 2.465 7 I HA 0.394 4.564 4.170 0.000 0.000 0.291 7 I C -1.005 174.767 176.117 -0.575 0.000 1.014 7 I CA -0.726 60.373 61.300 -0.336 0.000 1.093 7 I CB 1.067 38.889 38.000 -0.298 0.000 1.267 7 I HN 0.406 nan 8.210 nan 0.000 0.431 8 F N 3.062 123.004 119.950 -0.014 0.000 2.540 8 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 8 F C 0.238 176.066 175.800 0.047 0.000 1.104 8 F CA -0.568 57.444 58.000 0.020 0.000 0.913 8 F CB 2.414 41.441 39.000 0.045 0.000 1.170 8 F HN 0.347 nan 8.300 nan 0.000 0.450 9 T N -0.938 113.743 114.554 0.211 0.000 2.900 9 T HA 0.722 5.072 4.350 0.000 0.000 0.303 9 T C -1.798 173.016 174.700 0.190 0.000 1.142 9 T CA -0.671 61.536 62.100 0.177 0.000 1.007 9 T CB 2.624 71.555 68.868 0.105 0.000 1.156 9 T HN 0.508 nan 8.240 nan 0.000 0.490 10 D N -0.906 119.608 120.400 0.191 0.000 2.663 10 D HA 0.681 5.321 4.640 0.000 0.000 0.233 10 D C -0.841 175.573 176.300 0.190 0.000 1.240 10 D CA 0.055 54.163 54.000 0.180 0.000 0.774 10 D CB 2.075 42.985 40.800 0.184 0.000 1.443 10 D HN 1.135 nan 8.370 nan 0.000 0.441 11 G N 0.003 108.898 108.800 0.157 0.000 2.720 11 G HA2 0.670 4.630 3.960 0.000 0.000 0.295 11 G HA3 0.670 4.630 3.960 0.000 0.000 0.295 11 G C -1.342 173.619 174.900 0.101 0.000 1.437 11 G CA -0.131 45.063 45.100 0.157 0.000 0.886 11 G HN 0.910 nan 8.290 nan 0.000 0.509 12 S N -1.474 114.275 115.700 0.081 0.000 2.643 12 S HA 0.704 5.174 4.470 0.000 0.000 0.266 12 S C -1.044 173.574 174.600 0.030 0.000 1.130 12 S CA -0.820 57.408 58.200 0.047 0.000 0.817 12 S CB 1.196 64.430 63.200 0.058 0.000 1.107 12 S HN 1.159 nan 8.310 nan 0.000 0.471 13 C N 0.992 120.298 119.300 0.010 0.000 2.667 13 C HA 0.635 5.095 4.460 0.000 0.000 0.323 13 C C 0.019 175.015 174.990 0.010 0.000 1.214 13 C CA -0.930 58.089 59.018 0.001 0.000 1.721 13 C CB 0.920 28.641 27.740 -0.032 0.000 2.275 13 C HN 0.841 nan 8.230 nan 0.000 0.491 14 L N 3.398 124.628 121.223 0.011 0.000 2.399 14 L HA 0.480 4.820 4.340 0.000 0.000 0.257 14 L C 0.835 177.712 176.870 0.011 0.000 1.236 14 L CA 0.549 55.397 54.840 0.014 0.000 1.144 14 L CB -1.042 41.025 42.059 0.014 0.000 1.379 14 L HN 1.111 nan 8.230 nan 0.000 0.414 15 G N 1.695 110.501 108.800 0.010 0.000 2.907 15 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 15 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 15 G C -1.153 173.747 174.900 -0.000 0.000 1.115 15 G CA -0.907 44.198 45.100 0.009 0.000 0.760 15 G HN 0.574 nan 8.290 nan 0.000 0.620 16 N N 1.736 120.435 118.700 -0.001 0.000 2.399 16 N HA 0.752 5.492 4.740 0.000 0.000 0.280 16 N C -1.136 174.374 175.510 0.001 0.000 1.008 16 N CA -1.166 51.874 53.050 -0.015 0.000 0.894 16 N CB 1.766 40.240 38.487 -0.021 0.000 1.273 16 N HN 0.651 nan 8.380 nan 0.000 0.486 17 P HA 0.651 nan 4.420 nan 0.000 0.276 17 P C -0.125 177.168 177.300 -0.012 0.000 1.261 17 P CA -0.352 62.731 63.100 -0.029 0.000 0.800 17 P CB 1.175 32.891 31.700 0.027 0.000 1.066 18 G N -0.557 108.220 108.800 -0.039 0.000 2.323 18 G HA2 0.321 4.281 3.960 0.000 0.000 0.291 18 G HA3 0.321 4.281 3.960 0.000 0.000 0.291 18 G C -3.412 171.483 174.900 -0.008 0.000 1.278 18 G CA -0.846 44.252 45.100 -0.004 0.000 0.860 18 G HN 0.319 nan 8.290 nan 0.000 0.504 19 P HA 0.430 nan 4.420 nan 0.000 0.265 19 P C 0.306 177.621 177.300 0.026 0.000 1.193 19 P CA 0.782 63.899 63.100 0.029 0.000 0.765 19 P CB 1.227 32.941 31.700 0.024 0.000 0.823 20 G N 1.098 109.934 108.800 0.060 0.000 2.733 20 G HA2 0.779 4.739 3.960 0.000 0.000 0.288 20 G HA3 0.779 4.739 3.960 0.000 0.000 0.288 20 G C -1.111 173.866 174.900 0.129 0.000 1.373 20 G CA -0.897 44.242 45.100 0.065 0.000 0.895 20 G HN 0.654 nan 8.290 nan 0.000 0.479 21 G N -1.606 107.264 108.800 0.117 0.000 2.646 21 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 21 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 21 G C -1.604 173.379 174.900 0.139 0.000 1.445 21 G CA -0.458 44.702 45.100 0.100 0.000 0.814 21 G HN 1.345 nan 8.290 nan 0.000 0.495 22 Y N -1.229 119.161 120.300 0.149 0.000 2.602 22 Y HA 0.890 5.440 4.550 -0.000 0.000 0.342 22 Y C 0.099 176.071 175.900 0.121 0.000 1.029 22 Y CA -1.815 56.357 58.100 0.120 0.000 1.080 22 Y CB 1.906 40.438 38.460 0.120 0.000 1.284 22 Y HN 0.958 nan 8.280 nan 0.000 0.485 23 G N 0.234 109.272 108.800 0.398 0.000 2.719 23 G HA2 0.741 4.702 3.960 0.000 0.000 0.298 23 G HA3 0.741 4.702 3.960 0.000 0.000 0.298 23 G C -2.002 173.100 174.900 0.336 0.000 1.433 23 G CA -0.553 44.728 45.100 0.302 0.000 1.034 23 G HN 1.145 nan 8.290 nan 0.000 0.517 24 A N 1.816 124.854 122.820 0.364 0.000 2.515 24 A HA 0.868 5.188 4.320 0.000 0.000 0.298 24 A C -1.114 176.682 177.584 0.353 0.000 1.059 24 A CA -0.603 51.620 52.037 0.309 0.000 0.698 24 A CB 1.386 20.515 19.000 0.214 0.000 1.289 24 A HN 0.710 nan 8.150 nan 0.000 0.404 25 I N 1.801 122.564 120.570 0.322 0.000 2.466 25 I HA 0.393 4.563 4.170 0.000 0.000 0.289 25 I C -0.964 175.356 176.117 0.338 0.000 1.026 25 I CA -0.443 61.048 61.300 0.318 0.000 1.078 25 I CB 1.887 40.030 38.000 0.237 0.000 1.249 25 I HN 0.616 nan 8.210 nan 0.000 0.429 26 L N 7.201 128.618 121.223 0.322 0.000 2.298 26 L HA 0.564 4.904 4.340 0.000 0.000 0.284 26 L C -0.462 176.540 176.870 0.219 0.000 1.013 26 L CA -0.468 54.516 54.840 0.241 0.000 0.824 26 L CB 0.966 43.200 42.059 0.293 0.000 1.221 26 L HN 0.610 nan 8.230 nan 0.000 0.418 27 R N 4.472 125.096 120.500 0.208 0.000 2.387 27 R HA 0.385 4.725 4.340 0.000 0.000 0.314 27 R C -2.046 174.379 176.300 0.208 0.000 0.958 27 R CA -0.484 55.733 56.100 0.194 0.000 0.846 27 R CB 1.268 31.696 30.300 0.213 0.000 1.147 27 R HN 0.680 nan 8.270 nan 0.000 0.447 28 Y N 4.296 124.619 120.300 0.038 0.000 2.332 28 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 28 Y C -0.519 175.389 175.900 0.013 0.000 1.054 28 Y CA -0.786 57.323 58.100 0.014 0.000 1.119 28 Y CB 1.183 39.648 38.460 0.007 0.000 1.168 28 Y HN 0.776 nan 8.280 nan 0.000 0.439 29 R N 4.675 124.899 120.500 -0.459 0.000 3.264 29 R HA -0.239 4.101 4.340 0.000 0.000 0.251 29 R C 0.983 177.160 176.300 -0.205 0.000 0.971 29 R CA 1.158 57.002 56.100 -0.427 0.000 0.658 29 R CB -1.790 28.083 30.300 -0.711 0.000 1.095 29 R HN 1.434 nan 8.270 nan 0.000 0.443 30 G N -0.409 108.330 108.800 -0.101 0.000 2.245 30 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 30 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 30 G C 0.185 175.069 174.900 -0.026 0.000 0.985 30 G CA 0.704 45.773 45.100 -0.051 0.000 0.625 30 G HN 0.418 nan 8.290 nan 0.000 0.536 31 R N 1.083 121.571 120.500 -0.019 0.000 2.312 31 R HA 0.525 4.865 4.340 0.000 0.000 0.311 31 R C -0.333 176.003 176.300 0.060 0.000 1.004 31 R CA -0.391 55.719 56.100 0.017 0.000 0.902 31 R CB 1.186 31.501 30.300 0.025 0.000 1.073 31 R HN 0.504 nan 8.270 nan 0.000 0.457 32 E N 2.079 122.308 120.200 0.049 0.000 2.207 32 E HA 0.330 4.680 4.350 0.000 0.000 0.270 32 E C -0.824 175.808 176.600 0.053 0.000 0.927 32 E CA -0.848 55.595 56.400 0.072 0.000 0.799 32 E CB 2.776 32.506 29.700 0.051 0.000 1.172 32 E HN 0.229 nan 8.360 nan 0.000 0.404 33 K N 1.494 121.943 120.400 0.081 0.000 2.397 33 K HA 0.343 4.663 4.320 0.000 0.000 0.253 33 K C -1.167 175.426 176.600 -0.011 0.000 0.932 33 K CA -0.387 55.895 56.287 -0.009 0.000 0.795 33 K CB 1.840 34.339 32.500 -0.001 0.000 1.159 33 K HN 0.404 nan 8.250 nan 0.000 0.424 34 T N 3.396 117.862 114.554 -0.147 0.000 2.907 34 T HA 0.511 4.861 4.350 0.000 0.000 0.284 34 T C -0.983 173.538 174.700 -0.298 0.000 1.004 34 T CA -0.214 61.844 62.100 -0.069 0.000 1.063 34 T CB 0.320 69.166 68.868 -0.037 0.000 0.992 34 T HN 0.318 nan 8.240 nan 0.000 0.483 35 F N 1.657 121.674 119.950 0.111 0.000 2.547 35 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 35 F C 0.354 176.267 175.800 0.189 0.000 1.121 35 F CA -0.655 57.446 58.000 0.168 0.000 0.911 35 F CB 2.145 41.282 39.000 0.229 0.000 1.179 35 F HN 0.650 nan 8.300 nan 0.000 0.443 36 S N 1.809 117.624 115.700 0.193 0.000 2.565 36 S HA 0.978 5.448 4.470 0.000 0.000 0.269 36 S C -1.356 172.982 174.600 -0.437 0.000 1.153 36 S CA -0.715 57.372 58.200 -0.188 0.000 0.835 36 S CB 1.943 65.081 63.200 -0.102 0.000 1.122 36 S HN 1.363 nan 8.310 nan 0.000 0.462 37 A N 0.249 122.590 122.820 -0.800 0.000 2.599 37 A HA 0.892 5.212 4.320 0.000 0.000 0.294 37 A C -0.317 177.005 177.584 -0.437 0.000 1.055 37 A CA -0.350 51.353 52.037 -0.556 0.000 0.683 37 A CB 0.936 19.653 19.000 -0.471 0.000 1.278 37 A HN 1.931 nan 8.150 nan 0.000 0.412 38 G N -0.072 108.510 108.800 -0.365 0.000 2.513 38 G HA2 0.630 4.590 3.960 0.000 0.000 0.317 38 G HA3 0.630 4.590 3.960 0.000 0.000 0.317 38 G C -1.542 173.162 174.900 -0.328 0.000 1.277 38 G CA -0.369 44.614 45.100 -0.196 0.000 0.955 38 G HN 0.510 nan 8.290 nan 0.000 0.484 39 Y N 0.311 120.593 120.300 -0.030 0.000 2.429 39 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 39 Y C 1.434 177.330 175.900 -0.006 0.000 1.004 39 Y CA -0.861 57.236 58.100 -0.005 0.000 1.075 39 Y CB 2.384 40.849 38.460 0.008 0.000 1.214 39 Y HN 0.712 nan 8.280 nan 0.000 0.455 40 E N 1.452 121.730 120.200 0.130 0.000 2.097 40 E HA -0.196 4.154 4.350 0.000 0.000 0.196 40 E C 0.358 177.014 176.600 0.093 0.000 1.000 40 E CA 1.327 57.779 56.400 0.087 0.000 0.804 40 E CB 0.261 30.007 29.700 0.075 0.000 0.740 40 E HN 0.409 nan 8.360 nan 0.000 0.454 41 R N -0.440 120.131 120.500 0.119 0.000 2.522 41 R HA 0.271 4.611 4.340 0.000 0.000 0.273 41 R C -1.173 175.100 176.300 -0.044 0.000 1.133 41 R CA -0.088 56.058 56.100 0.077 0.000 0.969 41 R CB 1.932 32.331 30.300 0.163 0.000 1.235 41 R HN -0.003 nan 8.270 nan 0.000 0.433 42 T N 0.705 115.076 114.554 -0.305 0.000 2.647 42 T HA 0.501 4.851 4.350 0.000 0.000 0.302 42 T C -1.420 172.894 174.700 -0.644 0.000 1.389 42 T CA 0.112 61.795 62.100 -0.694 0.000 1.037 42 T CB 1.162 69.806 68.868 -0.373 0.000 1.755 42 T HN 0.723 nan 8.240 nan 0.000 0.467 43 T N -0.124 114.115 114.554 -0.525 0.000 2.916 43 T HA 0.503 4.853 4.350 0.000 0.000 0.292 43 T C 0.786 175.367 174.700 -0.197 0.000 1.064 43 T CA -0.785 61.127 62.100 -0.314 0.000 1.011 43 T CB 1.455 70.159 68.868 -0.274 0.000 1.152 43 T HN 0.481 nan 8.240 nan 0.000 0.510 44 N N 1.356 119.976 118.700 -0.132 0.000 2.069 44 N HA -0.128 4.612 4.740 0.000 0.000 0.191 44 N C 1.600 177.045 175.510 -0.108 0.000 1.031 44 N CA 1.642 54.642 53.050 -0.082 0.000 0.852 44 N CB -0.743 37.717 38.487 -0.045 0.000 1.018 44 N HN 0.702 nan 8.380 nan 0.000 0.423 45 N N 0.677 119.251 118.700 -0.209 0.000 2.069 45 N HA -0.077 4.663 4.740 0.000 0.000 0.191 45 N C 1.791 177.195 175.510 -0.177 0.000 1.031 45 N CA 0.810 53.649 53.050 -0.351 0.000 0.852 45 N CB -0.035 37.939 38.487 -0.855 0.000 1.018 45 N HN 0.250 nan 8.380 nan 0.000 0.423 46 R N 0.082 120.472 120.500 -0.183 0.000 2.092 46 R HA 0.019 4.359 4.340 0.000 0.000 0.231 46 R C 1.962 178.172 176.300 -0.151 0.000 1.119 46 R CA 0.970 56.971 56.100 -0.165 0.000 0.970 46 R CB -0.075 30.101 30.300 -0.206 0.000 0.864 46 R HN 0.265 nan 8.270 nan 0.000 0.440 47 M N 0.395 119.927 119.600 -0.114 0.000 2.200 47 M HA -0.088 4.392 4.480 0.000 0.000 0.265 47 M C 1.748 178.065 176.300 0.028 0.000 1.066 47 M CA 1.525 56.812 55.300 -0.020 0.000 1.127 47 M CB -0.577 32.043 32.600 0.033 0.000 1.379 47 M HN 0.133 nan 8.290 nan 0.000 0.420 48 E N 0.317 120.532 120.200 0.025 0.000 2.110 48 E HA -0.147 4.203 4.350 0.000 0.000 0.193 48 E C 2.147 178.766 176.600 0.032 0.000 0.988 48 E CA 0.993 57.435 56.400 0.070 0.000 0.804 48 E CB -0.072 29.699 29.700 0.118 0.000 0.745 48 E HN 0.426 nan 8.360 nan 0.000 0.458 49 L N -0.177 121.022 121.223 -0.040 0.000 2.095 49 L HA -0.113 4.227 4.340 0.000 0.000 0.204 49 L C 2.481 179.255 176.870 -0.161 0.000 1.080 49 L CA 0.513 55.265 54.840 -0.146 0.000 0.759 49 L CB -0.172 41.699 42.059 -0.313 0.000 0.914 49 L HN 0.229 nan 8.230 nan 0.000 0.439 50 M N 0.182 119.672 119.600 -0.183 0.000 2.149 50 M HA -0.165 4.315 4.480 0.000 0.000 0.261 50 M C 2.240 178.245 176.300 -0.491 0.000 1.064 50 M CA 1.945 57.078 55.300 -0.279 0.000 1.102 50 M CB -0.443 32.024 32.600 -0.223 0.000 1.369 50 M HN 0.207 nan 8.290 nan 0.000 0.408 51 A N -0.402 122.203 122.820 -0.358 0.000 1.883 51 A HA -0.021 4.299 4.320 0.000 0.000 0.217 51 A C 2.360 179.797 177.584 -0.245 0.000 1.186 51 A CA 2.225 54.059 52.037 -0.339 0.000 0.624 51 A CB -1.442 17.569 19.000 0.017 0.000 0.822 51 A HN 0.618 nan 8.150 nan 0.000 0.444 52 A N -0.310 122.440 122.820 -0.117 0.000 1.930 52 A HA -0.004 4.316 4.320 0.000 0.000 0.217 52 A C 2.121 179.630 177.584 -0.126 0.000 1.175 52 A CA 1.355 53.352 52.037 -0.066 0.000 0.627 52 A CB -0.587 18.477 19.000 0.106 0.000 0.815 52 A HN 0.494 nan 8.150 nan 0.000 0.443 53 I N -0.349 120.135 120.570 -0.143 0.000 2.099 53 I HA -0.250 3.920 4.170 0.000 0.000 0.239 53 I C 2.365 178.369 176.117 -0.188 0.000 1.066 53 I CA 1.472 62.693 61.300 -0.131 0.000 1.324 53 I CB -0.457 37.465 38.000 -0.130 0.000 1.037 53 I HN 0.155 nan 8.210 nan 0.000 0.401 54 V N 1.020 120.758 119.914 -0.293 0.000 2.343 54 V HA -0.306 3.815 4.120 0.000 0.000 0.247 54 V C 2.685 178.513 176.094 -0.442 0.000 1.051 54 V CA 1.995 64.111 62.300 -0.306 0.000 1.036 54 V CB -1.117 30.488 31.823 -0.362 0.000 0.654 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 A N -0.164 122.362 122.820 -0.490 0.000 1.877 55 A HA -0.158 4.163 4.320 0.000 0.000 0.216 55 A C 2.229 179.554 177.584 -0.431 0.000 1.186 55 A CA 1.857 53.528 52.037 -0.610 0.000 0.620 55 A CB -0.574 18.200 19.000 -0.378 0.000 0.822 55 A HN 0.486 nan 8.150 nan 0.000 0.443 56 L N -0.580 120.471 121.223 -0.287 0.000 2.046 56 L HA -0.201 4.139 4.340 0.000 0.000 0.208 56 L C 2.441 179.234 176.870 -0.127 0.000 1.077 56 L CA 1.618 56.332 54.840 -0.209 0.000 0.747 56 L CB -0.584 41.412 42.059 -0.105 0.000 0.896 56 L HN 0.473 nan 8.230 nan 0.000 0.432 57 E N -0.054 120.078 120.200 -0.112 0.000 2.409 57 E HA -0.134 4.216 4.350 0.000 0.000 0.198 57 E C 2.066 178.634 176.600 -0.054 0.000 1.024 57 E CA 0.685 57.058 56.400 -0.046 0.000 0.861 57 E CB -0.034 29.641 29.700 -0.040 0.000 0.788 57 E HN 0.492 nan 8.360 nan 0.000 0.521 58 A N 0.988 123.720 122.820 -0.147 0.000 2.067 58 A HA 0.010 4.330 4.320 0.000 0.000 0.217 58 A C 1.130 178.694 177.584 -0.032 0.000 1.156 58 A CA 0.125 52.111 52.037 -0.085 0.000 0.683 58 A CB -0.181 18.670 19.000 -0.248 0.000 0.808 58 A HN 0.096 nan 8.150 nan 0.000 0.455 59 L N 0.688 121.862 121.223 -0.081 0.000 2.477 59 L HA 0.085 4.425 4.340 0.000 0.000 0.272 59 L C 1.067 177.959 176.870 0.037 0.000 1.157 59 L CA -0.562 54.235 54.840 -0.071 0.000 0.889 59 L CB 0.498 42.410 42.059 -0.244 0.000 1.158 59 L HN 0.144 nan 8.230 nan 0.000 0.473 60 K N 2.659 123.071 120.400 0.020 0.000 2.305 60 K HA 0.042 4.362 4.320 0.000 0.000 0.199 60 K C 0.356 176.990 176.600 0.056 0.000 1.047 60 K CA 0.570 56.879 56.287 0.037 0.000 0.976 60 K CB 0.242 32.752 32.500 0.017 0.000 0.765 60 K HN 0.752 nan 8.250 nan 0.000 0.474 61 E N -0.638 119.605 120.200 0.071 0.000 2.416 61 E HA 0.184 4.535 4.350 0.000 0.000 0.273 61 E C -0.773 175.950 176.600 0.206 0.000 0.935 61 E CA -0.874 55.583 56.400 0.096 0.000 0.784 61 E CB 1.085 30.808 29.700 0.037 0.000 1.301 61 E HN 0.028 nan 8.360 nan 0.000 0.454 62 H N 0.817 119.932 119.070 0.075 0.000 3.046 62 H HA 0.157 4.713 4.556 0.000 0.000 0.303 62 H C -1.064 174.357 175.328 0.154 0.000 1.002 62 H CA 0.102 56.215 56.048 0.107 0.000 1.460 62 H CB 0.266 30.022 29.762 -0.011 0.000 1.493 62 H HN 0.492 nan 8.280 nan 0.000 0.559 63 C N 4.117 123.341 119.300 -0.126 0.000 3.108 63 C HA 0.321 4.781 4.460 0.000 0.000 0.321 63 C C -0.205 174.575 174.990 -0.350 0.000 1.357 63 C CA -0.931 57.916 59.018 -0.286 0.000 1.562 63 C CB 1.845 29.427 27.740 -0.264 0.000 2.003 63 C HN 0.790 nan 8.230 nan 0.000 0.460 64 E N 0.652 120.702 120.200 -0.249 0.000 2.174 64 E HA 0.545 4.895 4.350 0.000 0.000 0.282 64 E C -1.260 175.217 176.600 -0.206 0.000 0.992 64 E CA -0.144 56.141 56.400 -0.192 0.000 0.803 64 E CB 1.447 31.072 29.700 -0.125 0.000 1.090 64 E HN 0.375 nan 8.360 nan 0.000 0.396 65 V N 4.733 124.505 119.914 -0.236 0.000 2.495 65 V HA 0.318 4.438 4.120 0.000 0.000 0.298 65 V C -0.309 175.581 176.094 -0.339 0.000 1.031 65 V CA -0.837 61.281 62.300 -0.303 0.000 0.871 65 V CB 1.722 33.318 31.823 -0.378 0.000 0.988 65 V HN 0.607 nan 8.190 nan 0.000 0.432 66 I N 5.606 125.968 120.570 -0.346 0.000 2.388 66 I HA 0.380 4.550 4.170 0.000 0.000 0.281 66 I C -0.335 175.474 176.117 -0.514 0.000 1.046 66 I CA -0.148 60.924 61.300 -0.381 0.000 1.187 66 I CB 1.321 39.149 38.000 -0.286 0.000 1.351 66 I HN 0.454 nan 8.210 nan 0.000 0.472 67 L N 5.118 125.960 121.223 -0.634 0.000 2.257 67 L HA 0.347 4.687 4.340 0.000 0.000 0.290 67 L C 0.273 176.842 176.870 -0.503 0.000 1.044 67 L CA -0.035 54.402 54.840 -0.672 0.000 0.810 67 L CB 1.301 42.737 42.059 -1.038 0.000 1.193 67 L HN 0.549 nan 8.230 nan 0.000 0.425 68 S N 3.317 118.760 115.700 -0.429 0.000 2.456 68 S HA 0.657 5.127 4.470 0.000 0.000 0.316 68 S C -0.577 174.029 174.600 0.010 0.000 1.089 68 S CA -0.308 57.757 58.200 -0.225 0.000 1.101 68 S CB 1.247 64.274 63.200 -0.288 0.000 0.995 68 S HN 0.716 nan 8.310 nan 0.000 0.468 69 T N 2.094 116.726 114.554 0.130 0.000 2.932 69 T HA 0.369 4.719 4.350 0.000 0.000 0.318 69 T C -0.813 174.007 174.700 0.200 0.000 1.265 69 T CA -0.612 61.614 62.100 0.210 0.000 1.036 69 T CB 1.363 70.411 68.868 0.301 0.000 1.209 69 T HN 0.689 nan 8.240 nan 0.000 0.484 70 D N 1.528 121.992 120.400 0.107 0.000 2.368 70 D HA 0.166 4.806 4.640 0.000 0.000 0.218 70 D C 0.616 176.853 176.300 -0.106 0.000 1.112 70 D CA -0.187 53.803 54.000 -0.016 0.000 0.834 70 D CB 0.123 40.882 40.800 -0.069 0.000 0.953 70 D HN 0.279 nan 8.370 nan 0.000 0.505 71 S N -0.001 115.712 115.700 0.022 0.000 2.488 71 S HA 0.013 4.483 4.470 0.000 0.000 0.278 71 S C 0.981 175.538 174.600 -0.073 0.000 1.259 71 S CA -0.400 57.810 58.200 0.017 0.000 1.061 71 S CB 0.190 63.474 63.200 0.140 0.000 0.910 71 S HN 0.192 nan 8.310 nan 0.000 0.491 72 H N 4.223 123.310 119.070 0.030 0.000 2.395 72 H HA -0.079 4.477 4.556 0.000 0.000 0.299 72 H C 1.443 176.728 175.328 -0.072 0.000 1.070 72 H CA 1.784 57.788 56.048 -0.073 0.000 1.356 72 H CB -0.370 29.379 29.762 -0.022 0.000 1.401 72 H HN 0.898 nan 8.280 nan 0.000 0.524 73 Y N 1.682 122.041 120.300 0.099 0.000 2.128 73 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 73 Y C 2.491 178.485 175.900 0.156 0.000 1.154 73 Y CA 1.204 59.413 58.100 0.181 0.000 1.149 73 Y CB -0.520 38.101 38.460 0.268 0.000 0.976 73 Y HN -0.126 nan 8.280 nan 0.000 0.505 74 V N 0.887 120.864 119.914 0.105 0.000 2.358 74 V HA -0.266 3.854 4.120 0.000 0.000 0.246 74 V C 2.545 178.435 176.094 -0.340 0.000 1.047 74 V CA 2.113 64.424 62.300 0.019 0.000 1.035 74 V CB -0.751 31.141 31.823 0.115 0.000 0.658 74 V HN 0.347 nan 8.190 nan 0.000 0.452 75 R N 0.640 120.747 120.500 -0.655 0.000 2.082 75 R HA -0.227 4.113 4.340 0.000 0.000 0.234 75 R C 2.412 178.049 176.300 -1.105 0.000 1.136 75 R CA 2.117 57.314 56.100 -1.505 0.000 0.935 75 R CB -0.257 29.211 30.300 -1.386 0.000 0.842 75 R HN 0.455 nan 8.270 nan 0.000 0.430 76 K N -0.631 119.218 120.400 -0.919 0.000 2.063 76 K HA -0.099 4.221 4.320 0.000 0.000 0.208 76 K C 2.119 177.828 176.600 -1.484 0.000 1.048 76 K CA 1.413 56.971 56.287 -1.216 0.000 0.928 76 K CB -0.351 31.290 32.500 -1.432 0.000 0.713 76 K HN 0.435 nan 8.250 nan 0.000 0.442 77 G N 1.796 109.914 108.800 -1.136 0.000 2.433 77 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 77 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 77 G C 1.449 175.964 174.900 -0.642 0.000 1.186 77 G CA 0.583 45.170 45.100 -0.855 0.000 0.779 77 G HN 0.054 nan 8.290 nan 0.000 0.543 78 I N 1.907 122.210 120.570 -0.445 0.000 2.252 78 I HA -0.103 4.067 4.170 0.000 0.000 0.245 78 I C 2.931 178.838 176.117 -0.350 0.000 1.102 78 I CA 2.033 63.127 61.300 -0.343 0.000 1.385 78 I CB -1.294 36.395 38.000 -0.517 0.000 1.064 78 I HN 0.395 nan 8.210 nan 0.000 0.414 79 T N -3.611 110.662 114.554 -0.469 0.000 3.060 79 T HA 0.183 4.533 4.350 0.000 0.000 0.249 79 T C 1.267 175.717 174.700 -0.417 0.000 1.079 79 T CA 0.240 62.118 62.100 -0.369 0.000 1.013 79 T CB 0.308 68.970 68.868 -0.345 0.000 0.975 79 T HN 0.364 nan 8.240 nan 0.000 0.518 80 E N -1.483 118.366 120.200 -0.585 0.000 2.555 80 E HA 0.185 4.535 4.350 0.000 0.000 0.209 80 E C 0.701 177.012 176.600 -0.480 0.000 0.847 80 E CA -0.267 55.806 56.400 -0.546 0.000 1.438 80 E CB 0.441 29.741 29.700 -0.667 0.000 1.420 80 E HN 0.380 nan 8.360 nan 0.000 0.755 81 W N 0.587 121.414 121.300 -0.789 0.000 2.922 81 W HA 0.325 4.985 4.660 0.001 0.000 0.260 81 W C 1.900 177.535 176.519 -1.474 0.000 1.088 81 W CA -0.165 56.356 57.345 -1.373 0.000 1.694 81 W CB -0.873 27.332 29.460 -2.092 0.000 1.064 81 W HN -0.067 nan 8.180 nan 0.000 0.611 82 I N 0.766 120.831 120.570 -0.841 0.000 2.181 82 I HA -0.427 3.743 4.170 0.000 0.000 0.247 82 I C 2.475 178.404 176.117 -0.312 0.000 1.081 82 I CA 2.339 63.412 61.300 -0.378 0.000 1.340 82 I CB -0.872 37.071 38.000 -0.096 0.000 1.036 82 I HN 0.036 nan 8.210 nan 0.000 0.417 83 H N 1.803 120.672 119.070 -0.336 0.000 2.289 83 H HA -0.178 4.378 4.556 0.000 0.000 0.296 83 H C 2.087 177.256 175.328 -0.265 0.000 1.091 83 H CA 2.253 58.156 56.048 -0.242 0.000 1.274 83 H CB -0.107 29.534 29.762 -0.202 0.000 1.364 83 H HN 0.301 nan 8.280 nan 0.000 0.490 84 N N -0.444 118.070 118.700 -0.309 0.000 2.142 84 N HA -0.171 4.569 4.740 0.000 0.000 0.186 84 N C 1.851 177.183 175.510 -0.295 0.000 1.023 84 N CA 1.093 53.956 53.050 -0.312 0.000 0.852 84 N CB -0.434 37.882 38.487 -0.285 0.000 0.998 84 N HN 0.468 nan 8.380 nan 0.000 0.424 85 W N 2.182 123.205 121.300 -0.462 0.000 2.335 85 W HA -0.051 4.609 4.660 0.000 0.000 0.311 85 W C 2.194 178.172 176.519 -0.902 0.000 1.213 85 W CA 0.642 57.577 57.345 -0.683 0.000 1.274 85 W CB -0.801 28.068 29.460 -0.985 0.000 1.148 85 W HN 0.164 nan 8.180 nan 0.000 0.498 86 K N 0.338 120.318 120.400 -0.699 0.000 2.032 86 K HA -0.178 4.142 4.320 0.000 0.000 0.209 86 K C 1.917 178.336 176.600 -0.302 0.000 1.048 86 K CA 1.623 57.568 56.287 -0.571 0.000 0.927 86 K CB -0.434 31.877 32.500 -0.316 0.000 0.712 86 K HN 0.065 nan 8.250 nan 0.000 0.441 87 K N 0.529 120.752 120.400 -0.294 0.000 2.280 87 K HA -0.088 4.232 4.320 0.000 0.000 0.202 87 K C 1.525 178.047 176.600 -0.130 0.000 1.047 87 K CA 0.933 57.097 56.287 -0.205 0.000 0.942 87 K CB 0.052 32.403 32.500 -0.249 0.000 0.739 87 K HN 0.093 nan 8.250 nan 0.000 0.457 88 R N -0.115 120.306 120.500 -0.131 0.000 2.466 88 R HA 0.083 4.423 4.340 0.000 0.000 0.279 88 R C 0.377 176.666 176.300 -0.017 0.000 0.976 88 R CA 0.249 56.312 56.100 -0.061 0.000 1.081 88 R CB 0.698 30.975 30.300 -0.039 0.000 1.215 88 R HN 0.236 nan 8.270 nan 0.000 0.546 89 G N 1.289 110.080 108.800 -0.015 0.000 2.273 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 89 G C -0.519 174.526 174.900 0.242 0.000 1.047 89 G CA 0.203 45.373 45.100 0.117 0.000 0.869 89 G HN 0.556 nan 8.290 nan 0.000 0.502 90 W N -1.990 119.321 121.300 0.018 0.000 5.822 90 W HA -0.121 4.539 4.660 -0.000 0.000 0.422 90 W C 0.666 177.138 176.519 -0.079 0.000 1.673 90 W CA 1.199 58.520 57.345 -0.041 0.000 0.989 90 W CB -1.263 28.150 29.460 -0.077 0.000 2.899 90 W HN 0.696 nan 8.180 nan 0.000 1.375 91 K N 0.625 121.073 120.400 0.079 0.000 2.578 91 K HA 0.179 4.500 4.320 0.000 0.000 0.263 91 K C 0.247 176.876 176.600 0.049 0.000 0.973 91 K CA -1.032 55.283 56.287 0.047 0.000 0.909 91 K CB 1.086 33.613 32.500 0.046 0.000 1.326 91 K HN -0.006 nan 8.250 nan 0.000 0.440 92 K N 0.997 121.427 120.400 0.050 0.000 2.159 92 K HA 0.116 4.436 4.320 0.000 0.000 0.242 92 K C 1.186 177.795 176.600 0.014 0.000 1.043 92 K CA 0.405 56.720 56.287 0.047 0.000 0.856 92 K CB 0.252 32.771 32.500 0.032 0.000 1.072 92 K HN 0.638 nan 8.250 nan 0.000 0.514 93 A N 1.454 124.274 122.820 0.001 0.000 1.968 93 A HA -0.145 4.175 4.320 0.000 0.000 0.217 93 A C 1.336 178.917 177.584 -0.006 0.000 1.169 93 A CA 1.761 53.794 52.037 -0.007 0.000 0.638 93 A CB -0.635 18.356 19.000 -0.014 0.000 0.812 93 A HN 0.866 nan 8.150 nan 0.000 0.446 94 D N -1.161 119.235 120.400 -0.006 0.000 2.358 94 D HA -0.046 4.594 4.640 0.000 0.000 0.241 94 D C 0.402 176.699 176.300 -0.005 0.000 1.094 94 D CA 0.482 54.478 54.000 -0.007 0.000 0.907 94 D CB -0.150 40.644 40.800 -0.010 0.000 0.893 94 D HN 0.241 nan 8.370 nan 0.000 0.528 95 K N -1.025 119.374 120.400 -0.002 0.000 3.495 95 K HA -0.226 4.094 4.320 0.000 0.000 0.315 95 K C -0.099 176.500 176.600 -0.002 0.000 1.301 95 K CA 0.785 57.072 56.287 0.000 0.000 0.985 95 K CB -2.059 30.440 32.500 -0.001 0.000 1.244 95 K HN 0.449 nan 8.250 nan 0.000 0.433 96 K N 1.396 121.792 120.400 -0.005 0.000 2.326 96 K HA 0.187 4.507 4.320 0.000 0.000 0.275 96 K C -2.309 174.281 176.600 -0.017 0.000 1.018 96 K CA -1.547 54.733 56.287 -0.011 0.000 0.962 96 K CB 0.443 32.934 32.500 -0.014 0.000 0.953 96 K HN -0.143 nan 8.250 nan 0.000 0.475 97 P HA 0.010 nan 4.420 nan 0.000 0.272 97 P C -0.820 176.436 177.300 -0.074 0.000 1.230 97 P CA -0.406 62.673 63.100 -0.036 0.000 0.788 97 P CB 0.572 32.254 31.700 -0.030 0.000 0.949 98 V N 3.192 123.029 119.914 -0.129 0.000 2.432 98 V HA 0.104 4.224 4.120 0.000 0.000 0.271 98 V C 0.760 176.764 176.094 -0.149 0.000 1.046 98 V CA -0.263 61.868 62.300 -0.282 0.000 0.945 98 V CB 0.143 31.605 31.823 -0.601 0.000 0.992 98 V HN 0.445 nan 8.190 nan 0.000 0.471 99 K N 4.697 125.055 120.400 -0.069 0.000 2.448 99 K HA 0.107 4.427 4.320 0.000 0.000 0.278 99 K C 0.638 177.353 176.600 0.192 0.000 1.009 99 K CA 0.113 56.441 56.287 0.068 0.000 0.995 99 K CB 0.036 32.611 32.500 0.125 0.000 0.917 99 K HN 0.757 nan 8.250 nan 0.000 0.481 100 N N 0.646 119.437 118.700 0.152 0.000 2.741 100 N HA -0.194 4.547 4.740 0.000 0.000 0.250 100 N C 0.693 176.306 175.510 0.172 0.000 1.115 100 N CA 0.771 53.913 53.050 0.154 0.000 0.724 100 N CB -1.606 36.996 38.487 0.192 0.000 1.090 100 N HN 0.439 nan 8.380 nan 0.000 0.558 101 V N 1.127 121.082 119.914 0.068 0.000 2.469 101 V HA -0.284 3.836 4.120 0.000 0.000 0.251 101 V C 2.210 178.205 176.094 -0.165 0.000 1.064 101 V CA 2.775 65.031 62.300 -0.073 0.000 1.066 101 V CB -0.110 31.602 31.823 -0.186 0.000 0.667 101 V HN 0.495 nan 8.190 nan 0.000 0.461 102 D N -0.232 120.106 120.400 -0.103 0.000 2.117 102 D HA -0.225 4.415 4.640 0.000 0.000 0.197 102 D C 1.985 178.228 176.300 -0.095 0.000 0.987 102 D CA 1.948 55.881 54.000 -0.112 0.000 0.829 102 D CB -0.585 40.174 40.800 -0.069 0.000 0.961 102 D HN 0.526 nan 8.370 nan 0.000 0.460 103 L N -1.578 119.595 121.223 -0.085 0.000 2.209 103 L HA 0.073 4.413 4.340 0.000 0.000 0.207 103 L C 2.616 179.430 176.870 -0.094 0.000 1.094 103 L CA 0.414 55.179 54.840 -0.125 0.000 0.790 103 L CB -0.495 41.443 42.059 -0.202 0.000 0.932 103 L HN 0.018 nan 8.230 nan 0.000 0.447 104 W N 1.110 122.415 121.300 0.010 0.000 2.363 104 W HA -0.149 4.511 4.660 -0.000 0.000 0.296 104 W C 2.590 179.149 176.519 0.065 0.000 1.212 104 W CA 0.809 58.228 57.345 0.123 0.000 1.260 104 W CB 0.073 29.680 29.460 0.245 0.000 1.131 104 W HN -0.015 nan 8.180 nan 0.000 0.530 105 K N -0.085 120.301 120.400 -0.023 0.000 2.103 105 K HA -0.109 4.211 4.320 0.000 0.000 0.204 105 K C 2.026 178.639 176.600 0.021 0.000 1.052 105 K CA 0.959 57.163 56.287 -0.138 0.000 0.945 105 K CB -0.296 31.943 32.500 -0.435 0.000 0.722 105 K HN 0.067 nan 8.250 nan 0.000 0.443 106 R N 0.988 121.487 120.500 -0.002 0.000 2.075 106 R HA -0.121 4.219 4.340 0.000 0.000 0.232 106 R C 2.280 178.619 176.300 0.064 0.000 1.126 106 R CA 0.954 57.061 56.100 0.012 0.000 0.963 106 R CB -0.156 30.130 30.300 -0.023 0.000 0.858 106 R HN 0.072 nan 8.270 nan 0.000 0.435 107 L N 1.020 122.304 121.223 0.102 0.000 2.056 107 L HA -0.125 4.215 4.340 0.000 0.000 0.207 107 L C 1.619 178.639 176.870 0.250 0.000 1.078 107 L CA 2.163 57.099 54.840 0.160 0.000 0.749 107 L CB -0.637 41.525 42.059 0.172 0.000 0.901 107 L HN 0.160 nan 8.230 nan 0.000 0.433 108 D N -0.767 119.824 120.400 0.319 0.000 2.144 108 D HA -0.182 4.459 4.640 0.000 0.000 0.199 108 D C 2.127 178.565 176.300 0.230 0.000 0.984 108 D CA 1.346 55.548 54.000 0.337 0.000 0.834 108 D CB 0.033 41.098 40.800 0.441 0.000 0.955 108 D HN 0.458 nan 8.370 nan 0.000 0.465 109 A N 0.468 123.390 122.820 0.170 0.000 1.877 109 A HA 0.025 4.345 4.320 0.000 0.000 0.216 109 A C 2.381 180.024 177.584 0.097 0.000 1.186 109 A CA 2.160 54.264 52.037 0.112 0.000 0.620 109 A CB -1.156 17.887 19.000 0.070 0.000 0.822 109 A HN 0.316 nan 8.150 nan 0.000 0.443 110 A N -0.351 122.532 122.820 0.105 0.000 1.902 110 A HA -0.040 4.280 4.320 0.000 0.000 0.217 110 A C 2.172 179.851 177.584 0.158 0.000 1.181 110 A CA 1.496 53.599 52.037 0.109 0.000 0.623 110 A CB -0.618 18.434 19.000 0.086 0.000 0.818 110 A HN 0.474 nan 8.150 nan 0.000 0.443 111 L N -0.719 120.613 121.223 0.182 0.000 2.083 111 L HA -0.126 4.214 4.340 0.000 0.000 0.209 111 L C 2.692 179.660 176.870 0.163 0.000 1.083 111 L CA 1.008 55.971 54.840 0.205 0.000 0.752 111 L CB -0.674 41.564 42.059 0.299 0.000 0.899 111 L HN 0.500 nan 8.230 nan 0.000 0.433 112 G N -1.187 107.691 108.800 0.131 0.000 2.559 112 G HA2 -0.196 3.765 3.960 0.000 0.000 0.216 112 G HA3 -0.196 3.765 3.960 0.000 0.000 0.216 112 G C 1.381 176.286 174.900 0.008 0.000 1.126 112 G CA 0.083 45.234 45.100 0.085 0.000 0.778 112 G HN 0.424 nan 8.290 nan 0.000 0.543 113 Q N -0.360 119.396 119.800 -0.073 0.000 2.360 113 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 113 Q C -0.093 175.597 176.000 -0.516 0.000 0.915 113 Q CA 0.243 55.862 55.803 -0.306 0.000 0.943 113 Q CB 0.357 28.842 28.738 -0.423 0.000 1.064 113 Q HN 0.543 nan 8.270 nan 0.000 0.511 114 H N -1.030 118.134 119.070 0.156 0.000 2.966 114 H HA 0.285 4.841 4.556 0.000 0.000 0.330 114 H C -0.892 174.476 175.328 0.066 0.000 1.292 114 H CA -0.730 55.378 56.048 0.100 0.000 1.127 114 H CB 0.938 30.653 29.762 -0.078 0.000 1.863 114 H HN -0.052 nan 8.280 nan 0.000 0.543 115 Q N 1.408 121.266 119.800 0.096 0.000 2.390 115 Q HA 0.351 4.691 4.340 0.000 0.000 0.249 115 Q C -0.617 175.350 176.000 -0.054 0.000 0.996 115 Q CA -0.504 55.327 55.803 0.046 0.000 0.899 115 Q CB 0.623 29.374 28.738 0.022 0.000 1.216 115 Q HN 0.216 nan 8.270 nan 0.000 0.465 116 I N 2.350 122.880 120.570 -0.066 0.000 2.437 116 I HA 0.273 4.443 4.170 0.000 0.000 0.298 116 I C -0.095 175.889 176.117 -0.222 0.000 0.984 116 I CA -0.295 60.864 61.300 -0.235 0.000 1.214 116 I CB 1.370 39.147 38.000 -0.371 0.000 1.365 116 I HN 0.282 nan 8.210 nan 0.000 0.469 117 K N 5.680 125.879 120.400 -0.336 0.000 2.572 117 K HA 0.324 4.644 4.320 0.000 0.000 0.244 117 K C -1.684 174.683 176.600 -0.387 0.000 0.965 117 K CA -0.509 55.634 56.287 -0.240 0.000 0.943 117 K CB 0.678 33.070 32.500 -0.180 0.000 1.154 117 K HN 0.463 nan 8.250 nan 0.000 0.447 118 W N 2.607 123.680 121.300 -0.379 0.000 2.238 118 W HA 0.147 4.807 4.660 0.000 0.000 0.321 118 W C 0.333 176.331 176.519 -0.867 0.000 1.293 118 W CA -0.136 56.771 57.345 -0.730 0.000 1.204 118 W CB 0.752 29.568 29.460 -1.074 0.000 1.167 118 W HN 0.479 nan 8.180 nan 0.000 0.553 119 E N 3.434 123.273 120.200 -0.602 0.000 2.207 119 E HA 0.202 4.552 4.350 0.000 0.000 0.250 119 E C -1.543 174.852 176.600 -0.341 0.000 0.890 119 E CA -0.721 55.422 56.400 -0.429 0.000 0.749 119 E CB 0.456 30.014 29.700 -0.236 0.000 1.193 119 E HN 0.472 nan 8.360 nan 0.000 0.423 120 W N 5.535 126.869 121.300 0.056 0.000 2.387 120 W HA 0.300 4.960 4.660 0.000 0.000 0.310 120 W C 0.238 176.727 176.519 -0.050 0.000 1.181 120 W CA -1.000 56.346 57.345 0.001 0.000 1.333 120 W CB 0.729 30.177 29.460 -0.019 0.000 1.286 120 W HN 0.190 nan 8.180 nan 0.000 0.455 121 V N 1.604 121.571 119.914 0.088 0.000 2.713 121 V HA 0.664 4.784 4.120 0.000 0.000 0.307 121 V C -0.247 175.799 176.094 -0.080 0.000 1.052 121 V CA -1.588 60.642 62.300 -0.118 0.000 0.967 121 V CB 1.679 33.216 31.823 -0.478 0.000 1.019 121 V HN 0.623 nan 8.190 nan 0.000 0.459 122 K N 2.165 122.534 120.400 -0.052 0.000 2.827 122 K HA 0.818 5.138 4.320 0.000 0.000 0.186 122 K C -0.237 176.374 176.600 0.017 0.000 1.093 122 K CA -0.069 56.206 56.287 -0.019 0.000 0.993 122 K CB 1.079 33.606 32.500 0.045 0.000 1.199 122 K HN 1.828 nan 8.250 nan 0.000 0.598 123 G N 1.227 110.006 108.800 -0.035 0.000 2.348 123 G HA2 -0.065 3.895 3.960 0.000 0.000 0.606 123 G HA3 -0.065 3.895 3.960 0.000 0.000 0.606 123 G C -0.632 174.344 174.900 0.127 0.000 1.466 123 G CA -0.858 44.245 45.100 0.004 0.000 0.950 123 G HN 0.393 nan 8.290 nan 0.000 0.657 124 H N 0.297 119.463 119.070 0.161 0.000 2.525 124 H HA 0.370 4.926 4.556 0.000 0.000 0.275 124 H C 2.152 177.570 175.328 0.149 0.000 0.984 124 H CA 1.181 57.329 56.048 0.166 0.000 1.264 124 H CB 0.115 29.933 29.762 0.094 0.000 1.432 124 H HN 0.924 nan 8.280 nan 0.000 0.549 125 A N 0.646 123.597 122.820 0.218 0.000 2.522 125 A HA 0.389 4.709 4.320 0.000 0.000 0.256 125 A C 1.473 179.021 177.584 -0.060 0.000 1.086 125 A CA 0.783 52.869 52.037 0.081 0.000 0.763 125 A CB -0.570 18.466 19.000 0.059 0.000 1.024 125 A HN 0.578 nan 8.150 nan 0.000 0.502 126 G N 2.084 110.803 108.800 -0.134 0.000 2.159 126 G HA2 -0.182 3.778 3.960 0.000 0.000 0.256 126 G HA3 -0.182 3.778 3.960 0.000 0.000 0.256 126 G C 0.083 174.669 174.900 -0.525 0.000 0.977 126 G CA 0.482 45.388 45.100 -0.322 0.000 0.652 126 G HN 1.168 nan 8.290 nan 0.000 0.531 127 H N -0.846 118.262 119.070 0.063 0.000 2.439 127 H HA 0.259 4.815 4.556 0.000 0.000 0.228 127 H C -1.848 173.480 175.328 -0.001 0.000 1.423 127 H CA -1.056 55.032 56.048 0.067 0.000 1.386 127 H CB 1.246 31.098 29.762 0.149 0.000 1.641 127 H HN 0.161 nan 8.280 nan 0.000 0.508 128 P HA -0.190 nan 4.420 nan 0.000 0.215 128 P C 1.320 178.529 177.300 -0.152 0.000 1.157 128 P CA 1.478 64.528 63.100 -0.084 0.000 0.874 128 P CB 0.614 32.252 31.700 -0.105 0.000 0.790 129 E N -0.728 119.296 120.200 -0.294 0.000 2.110 129 E HA -0.188 4.162 4.350 0.000 0.000 0.193 129 E C 1.727 178.215 176.600 -0.187 0.000 0.988 129 E CA 1.415 57.545 56.400 -0.451 0.000 0.804 129 E CB -0.970 27.913 29.700 -1.361 0.000 0.745 129 E HN 0.368 nan 8.360 nan 0.000 0.458 130 N N 0.634 119.321 118.700 -0.022 0.000 2.142 130 N HA -0.135 4.605 4.740 0.000 0.000 0.186 130 N C 1.411 176.936 175.510 0.024 0.000 1.023 130 N CA 1.338 54.477 53.050 0.149 0.000 0.852 130 N CB -0.037 38.623 38.487 0.288 0.000 0.998 130 N HN 0.276 nan 8.380 nan 0.000 0.424 131 E N 0.369 120.442 120.200 -0.213 0.000 2.106 131 E HA -0.149 4.201 4.350 0.000 0.000 0.192 131 E C 1.917 178.371 176.600 -0.245 0.000 0.984 131 E CA 0.670 56.709 56.400 -0.602 0.000 0.806 131 E CB -0.058 29.306 29.700 -0.560 0.000 0.750 131 E HN 0.258 nan 8.360 nan 0.000 0.458 132 R N 0.622 121.037 120.500 -0.140 0.000 2.081 132 R HA -0.096 4.244 4.340 0.000 0.000 0.235 132 R C 2.311 178.599 176.300 -0.019 0.000 1.131 132 R CA 1.495 57.548 56.100 -0.078 0.000 0.960 132 R CB -0.418 29.834 30.300 -0.080 0.000 0.856 132 R HN 0.195 nan 8.270 nan 0.000 0.436 133 C N 0.096 119.410 119.300 0.024 0.000 2.425 133 C HA -0.087 4.373 4.460 0.000 0.000 0.277 133 C C 2.244 177.288 174.990 0.091 0.000 1.280 133 C CA 0.972 60.047 59.018 0.095 0.000 1.744 133 C CB -0.808 27.028 27.740 0.160 0.000 1.989 133 C HN 0.608 nan 8.230 nan 0.000 0.491 134 D N 0.528 120.969 120.400 0.070 0.000 2.117 134 D HA -0.160 4.480 4.640 0.000 0.000 0.197 134 D C 2.093 178.420 176.300 0.046 0.000 0.987 134 D CA 1.416 55.467 54.000 0.085 0.000 0.829 134 D CB -0.245 40.624 40.800 0.116 0.000 0.961 134 D HN 0.551 nan 8.370 nan 0.000 0.460 135 E N -0.720 119.482 120.200 0.005 0.000 2.106 135 E HA -0.091 4.259 4.350 0.000 0.000 0.192 135 E C 2.256 178.860 176.600 0.007 0.000 0.984 135 E CA 0.588 56.986 56.400 -0.002 0.000 0.806 135 E CB -0.041 29.642 29.700 -0.027 0.000 0.750 135 E HN 0.334 nan 8.360 nan 0.000 0.458 136 L N 0.025 121.258 121.223 0.017 0.000 2.046 136 L HA -0.167 4.173 4.340 0.000 0.000 0.208 136 L C 2.557 179.433 176.870 0.010 0.000 1.077 136 L CA 1.094 55.943 54.840 0.016 0.000 0.747 136 L CB -0.458 41.626 42.059 0.042 0.000 0.896 136 L HN 0.204 nan 8.230 nan 0.000 0.432 137 A N 0.186 123.030 122.820 0.041 0.000 1.902 137 A HA -0.192 4.128 4.320 0.000 0.000 0.217 137 A C 2.381 179.979 177.584 0.023 0.000 1.181 137 A CA 1.433 53.495 52.037 0.041 0.000 0.623 137 A CB -0.447 18.612 19.000 0.097 0.000 0.818 137 A HN 0.322 nan 8.150 nan 0.000 0.443 138 R N -0.485 120.032 120.500 0.028 0.000 2.081 138 R HA -0.054 4.286 4.340 0.000 0.000 0.235 138 R C 2.462 178.764 176.300 0.004 0.000 1.131 138 R CA 1.182 57.294 56.100 0.021 0.000 0.960 138 R CB -0.464 29.851 30.300 0.025 0.000 0.856 138 R HN 0.506 nan 8.270 nan 0.000 0.436 139 A N 1.356 124.173 122.820 -0.005 0.000 1.898 139 A HA -0.067 4.253 4.320 0.000 0.000 0.216 139 A C 2.377 179.944 177.584 -0.029 0.000 1.181 139 A CA 1.571 53.598 52.037 -0.016 0.000 0.620 139 A CB -0.572 18.416 19.000 -0.020 0.000 0.819 139 A HN 0.382 nan 8.150 nan 0.000 0.442 140 A N -0.154 122.640 122.820 -0.043 0.000 1.930 140 A HA 0.206 4.526 4.320 0.000 0.000 0.217 140 A C 2.428 179.981 177.584 -0.053 0.000 1.175 140 A CA 1.819 53.813 52.037 -0.073 0.000 0.627 140 A CB -0.898 18.025 19.000 -0.128 0.000 0.815 140 A HN 1.063 nan 8.150 nan 0.000 0.443 141 A N -0.650 122.156 122.820 -0.022 0.000 2.070 141 A HA -0.084 4.236 4.320 0.000 0.000 0.220 141 A C 2.141 179.722 177.584 -0.005 0.000 1.159 141 A CA 1.653 53.690 52.037 -0.000 0.000 0.656 141 A CB -0.539 18.471 19.000 0.017 0.000 0.800 141 A HN 0.552 nan 8.150 nan 0.000 0.453 142 M N -0.996 118.597 119.600 -0.012 0.000 2.319 142 M HA -0.036 4.444 4.480 0.000 0.000 0.265 142 M C 0.123 176.413 176.300 -0.017 0.000 1.068 142 M CA 1.010 56.304 55.300 -0.011 0.000 1.118 142 M CB -0.055 32.539 32.600 -0.010 0.000 1.395 142 M HN 0.414 nan 8.290 nan 0.000 0.435 143 N N 0.832 119.514 118.700 -0.030 0.000 2.679 143 N HA 0.212 4.952 4.740 0.000 0.000 0.302 143 N C -2.540 172.936 175.510 -0.056 0.000 1.941 143 N CA -1.036 51.992 53.050 -0.037 0.000 0.875 143 N CB 0.889 39.352 38.487 -0.039 0.000 1.278 143 N HN 0.063 nan 8.380 nan 0.000 0.490 144 P HA 0.012 nan 4.420 nan 0.000 0.267 144 P C 0.473 177.719 177.300 -0.091 0.000 1.205 144 P CA 0.318 63.369 63.100 -0.082 0.000 0.765 144 P CB 1.251 32.929 31.700 -0.036 0.000 0.828 145 T N 0.172 114.641 114.554 -0.141 0.000 3.040 145 T HA 0.292 4.642 4.350 0.000 0.000 0.266 145 T C 0.678 175.296 174.700 -0.137 0.000 1.005 145 T CA -0.124 61.908 62.100 -0.113 0.000 0.906 145 T CB 0.014 68.822 68.868 -0.100 0.000 1.082 145 T HN 0.193 nan 8.240 nan 0.000 0.531 146 L N 0.703 121.783 121.223 -0.238 0.000 2.304 146 L HA 0.684 5.024 4.340 0.000 0.000 0.268 146 L C -0.244 176.577 176.870 -0.083 0.000 1.010 146 L CA -1.139 53.554 54.840 -0.246 0.000 0.813 146 L CB 2.038 43.755 42.059 -0.571 0.000 1.315 146 L HN 0.135 nan 8.230 nan 0.000 0.445 147 E N 0.590 120.834 120.200 0.073 0.000 2.222 147 E HA 0.121 4.471 4.350 0.000 0.000 0.267 147 E C -1.539 175.273 176.600 0.353 0.000 0.884 147 E CA -0.668 55.849 56.400 0.194 0.000 0.764 147 E CB 1.841 31.610 29.700 0.116 0.000 1.169 147 E HN 0.451 nan 8.360 nan 0.000 0.413 148 D N 3.381 124.001 120.400 0.366 0.000 2.494 148 D HA 0.019 4.659 4.640 0.000 0.000 0.217 148 D C 1.111 177.514 176.300 0.173 0.000 1.153 148 D CA -0.071 54.062 54.000 0.222 0.000 0.954 148 D CB 0.635 41.441 40.800 0.011 0.000 1.034 148 D HN 0.529 nan 8.370 nan 0.000 0.518 149 T N -0.453 114.185 114.554 0.140 0.000 2.881 149 T HA -0.080 4.270 4.350 0.000 0.000 0.270 149 T C 1.832 176.573 174.700 0.068 0.000 1.068 149 T CA 0.867 63.022 62.100 0.093 0.000 1.131 149 T CB -0.133 68.778 68.868 0.071 0.000 0.871 149 T HN 0.278 nan 8.240 nan 0.000 0.479 150 G N -0.459 108.382 108.800 0.068 0.000 2.813 150 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 150 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 150 G C 0.155 175.109 174.900 0.090 0.000 1.150 150 G CA -0.507 44.620 45.100 0.045 0.000 0.785 150 G HN 0.720 nan 8.290 nan 0.000 0.535 151 Y N 2.103 122.387 120.300 -0.028 0.000 2.486 151 Y HA 0.241 4.791 4.550 0.000 0.000 0.348 151 Y C 0.002 175.893 175.900 -0.015 0.000 1.000 151 Y CA -1.101 56.981 58.100 -0.029 0.000 1.253 151 Y CB 0.594 39.037 38.460 -0.028 0.000 1.140 151 Y HN 0.028 nan 8.280 nan 0.000 0.526 152 Q N 6.474 126.075 119.800 -0.332 0.000 2.452 152 Q HA 0.064 4.404 4.340 0.000 0.000 0.230 152 Q C 1.098 176.671 176.000 -0.712 0.000 1.180 152 Q CA -0.032 55.540 55.803 -0.385 0.000 0.914 152 Q CB 0.897 29.530 28.738 -0.175 0.000 1.408 152 Q HN 0.812 nan 8.270 nan 0.000 0.520 153 V N 1.012 120.455 119.914 -0.785 0.000 2.828 153 V HA -0.233 3.887 4.120 0.000 0.000 0.260 153 V C 0.548 176.463 176.094 -0.298 0.000 1.101 153 V CA 1.311 63.222 62.300 -0.649 0.000 1.123 153 V CB -0.576 31.055 31.823 -0.320 0.000 0.704 153 V HN 0.526 nan 8.190 nan 0.000 0.493 154 E N -0.095 119.968 120.200 -0.229 0.000 2.418 154 E HA 0.223 4.573 4.350 0.000 0.000 0.261 154 E C 0.136 176.680 176.600 -0.093 0.000 1.070 154 E CA -0.013 56.312 56.400 -0.124 0.000 0.931 154 E CB 0.422 30.063 29.700 -0.098 0.000 0.954 154 E HN 0.126 nan 8.360 nan 0.000 0.439 155 V N 0.000 119.882 119.914 -0.053 0.000 2.409 155 V HA 0.000 4.120 4.120 0.000 0.000 0.244 155 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 155 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556